CAS 122431-37-2 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol (HCID 1238616)

基本情報

CAS: 122431-37-2
標準SMILES: Cn1[nH]c(C(F)(F)F)cc1=O
InChIKey: WQRHIGNAKDJJKN-UHFFFAOYSA-N
分子式: C5H5F3N2O
平均分子量: 166.1 g/mol
単同位体質量: 166.03539744

名称と識別子

優先名称: 1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
IUPAC: 2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
現地名: 5-ヒドロキシ-1-メチル-3-トリフルオロメチル-1H-ピラゾール
英語名: 1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol
分子式: C5H5F3N2O
分子量: 166.1

名称と別名

1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-ol122431-37-2DTXSID40361268RefChem:434191DTXCID00312317626-417-31H-Pyrazol-5-ol, 1-methyl-3-(trifluoromethyl)-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one5-Hydroxy-1-methyl-3-(trifluoromethyl)pyrazoleMFCD001398335-HYDROXY-1-METHYL-3-TRIFLUOROMETHYL-1H-PYRAZOLEC5H5F3N2O

名称をさらに表示

5-ヒドロキシ-1-メチル-3-トリフルオロメチル-1H-ピラゾール5‐ヒドロキシ‐1‐メチル‐3‐トリフルオロメチル‐1H‐ピラゾール2-METHYL-3-HYDROXY-5-TRIFLUOROMETHYLPYRAZOLE3-(TRIFLUOROMETHYL)-1-METHYL-1H-PYRAZOL-5-OL1-Methyl-3-(trifluoromethyl)-1H-pyrazo1-5-0l

2-methyl-5-(trifluoromethyl)pyrazol-3-ol1-Methyl-3-trifluoromethyl-1H-pyrazol-5-ol356759-12-12-Methyl-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one1-methyl-3-trifluoromethyl-5-hydroxypyrazole2-Methyl-5-trifluoromethyl-2H-pyrazol-3-ol1-methyl-5-hydroxy-3-(trifluoromethyl)pyrazolePyroxasulfone Impurity 5

データベース識別子

CAS: 122431-37-2
PubChem CID: 1238616
DTXSID: DTXSID40361268
ChEMBL: CHEMBL3145182
EC Number: 626-417-3
Nikkaji: J284.549K

物性

構造計算による物性

XLogP: 0.8
極性表面積: 32.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 220

物理化学的性質

融点: 177 · 177-179 °C
沸点: 224.4 · 224.4±35.0 °C(Predicted)
比重(密度): 1.5 · 1.50±0.1 g/cm3(Predicted)
貯蔵温度: Store at room temperature
溶解性: DMSO (Slightly), Methanol (Slightly)
酸解離定数(Pka): 8.08 · 8.08±0.28(Predicted)
外見: 結晶性粉末または針
色: ライトイエロー
InChI: InChI=1S/C5H5F3N2O/c1-10-4(11)2-3(9-10)5(6,7)8/h2,11H,1H3
InChIKey: UGVAQFVQIHNCJV-UHFFFAOYSA-N
SMILES: N1(C)C(O)=CC(C(F)(F)F)=N1
NISTの化学物質情報: 1 · 1-Methyl-3-trifluoromethyl-2-pyrazolin-5-one(122431-37-2)

化学的性質

化学的特性light yellow crystalline powder or needles

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.